MMsINC Database Search


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MMsINC code: MMs00902520

Type: Neutral
Formula: C₂₃H₂₁N₃O

SMILES:

O(C)c1ccccc1CNc1nc(nc2c1cccc2)-c1ccc(cc1)C

InChI:

InChI=1/C23H21N3O/c1-16-11-13-17(14-12-16)22-25-20-9-5-4-8-19(20)23(26-22)24-15-18-7-3-6-10-21(18)27-2/h3-14H,15H2,1-2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0019 kcal/mol

Physical Properties
Molecular Weight: 355.441 g/mol	logS: -7.22	SlogP: 5.49232	Reactive groups: 0

Topological Properties
Globularity: 0.0950316	Sterimol/B1: 2.42691	Sterimol/B2: 4.66974	Sterimol/B3: 5.00331
Sterimol/B4: 10.5308	Sterimol/L: 17.1624

Surface and Volume Properties
Accessible surface: 654.416	Positive charged surface: 401.085	Negative charged surface: 242.71	Volume: 358.25
Hydrophobic surface: 612.543	Hydrophilic surface: 41.873

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.